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Chemical ID: 6883302

Cc1c2c(ncn(c2=O)CC(=O)Nc3cccc(c3Cl)Cl)sc1C(=O)Nc4ccccc4

Chemical ID:

6883302

Name [?]:

3-[(2,3-dichlorophenyl)carbamoylmethyl]-9-methyl-2-oxo-N-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)Nc3cccc(c3Cl)Cl)sc1C(=O)Nc4ccccc4

InChi [?]:

InChI=1/C22H16Cl2N4O3S/c1-12-17-21(32-19(12)20(30)26-13-6-3-2-4-7-13)25-11-28(22(17)31)10-16(29)27-15-9-5-8-14(23)18(15)24/h2-9,11H,10H2,1H3,(H,26,30)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,16,28,32,17,15,10,6,2,27,18,14,11,3,19,23,24,4,8,21,20,5,26,13,7,12,25,9,22/E:(3,4)(6,7)/rA:32nCCCCNCNCOCCONCCCCCCClClSCCONCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s18;s4;d2s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆Cl₂N₄O₃S
All Atoms:	48
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0528
Area:	686.706
Solvation:	-4.11482
Coulombic:	-65.0438

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	487.359
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.87
LogP (Chemaxon):	3.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value